methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate

C8H8F4O3 — CID 12541727

IUPACmethyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(C(=O)F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H8F4O3/c1-3-4-7(5(9)13,6(14)15-2)8(10,11)12/h3H,1,4H2,2H3
InChIKeyIEWZNRXEBHSYOJ-UHFFFAOYSA-N
MW228.14 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate

methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 12541727) has the molecular formula C8H8F4O3 and a molecular weight of 228.14 g/mol. Its IUPAC name is methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate
PubChem CID12541727
Molecular FormulaC8H8F4O3
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Namemethyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(C(=O)F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H8F4O3/c1-3-4-7(5(9)13,6(14)15-2)8(10,11)12/h3H,1,4H2,2H3
InChIKeyIEWZNRXEBHSYOJ-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate (CID 12541727) is methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate is C=CCC(C(=O)F)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is IEWZNRXEBHSYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4O3/c1-3-4-7(5(9)13,6(14)15-2)8(10,11)12/h3H,1,4H2,2H3.
What are the key properties of methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate?
methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 228.14 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-carbonofluoridoyl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 12541727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).